2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium

C27H23F3O2S — CID 131735527

IUPAC2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2C=CC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H9F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;1-2,5-6H,3-4H2,(H,13,14)/q+1;/p-1
InChIKeyQGDWIABHGBUNAD-UHFFFAOYSA-M
MW468.54 g/mol
LogP5.66
Rot. Bonds4

About 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium (PubChem CID 131735527) has the molecular formula C27H23F3O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium
PubChem CID131735527
Molecular FormulaC27H23F3O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2C=CC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H9F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;1-2,5-6H,3-4H2,(H,13,14)/q+1;/p-1
InChIKeyQGDWIABHGBUNAD-UHFFFAOYSA-M
XLogP5.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[Tris(4-fluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140154398
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289846
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140290314
(Triphenyl-lambda4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140761205
4-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium
CID 157115644
2-(Trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
CID 158892039
Adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium
CID 161046367
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036234
3-Carboxy-1,2,2-trimethylcyclopentane-1-carboxylate;triphenylsulfanium
CID 17871075
1,2,2-Trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)
CID 22561173
Adamantane-1-carboxylate;triphenylsulfanium
CID 85808316
Cyclohexanecarboxylate;triphenylsulfanium
CID 85808318

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium?
The IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium (CID 131735527) is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium is O=C([O-])C1(C(F)(F)F)CC2C=CC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium?
The InChIKey is QGDWIABHGBUNAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H9F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;1-2,5-6H,3-4H2,(H,13,14)/q+1;/p-1.
What are the key properties of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium?
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium has a molecular weight of 468.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;triphenylsulfanium is sourced from PubChem (CID 131735527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).